Langmuir [JOURNAL]
Sun
200 papers
Tuning the Multinetwork Structures of Acetoacetylated Poly(vinyl alcohol) Adhesives for Polarizers with Zn: Achieving Synergistic Improvements in Cohesion and Interfacial Bonding.
Chen J, Chen X, Wu L … +3 more , Cheng H, Chen J, Chen W
Langmuir · 2026 Jun · PMID 42296545 · Publisher ↗
Eco-friendly waterborne optical adhesives suffer from simultaneously achieving high interfacial adhesion and high bulk cohesion, alongside poor hydrothermal resistance. Here, we address this challenge by introducing Zn c...
Eco-friendly waterborne optical adhesives suffer from simultaneously achieving high interfacial adhesion and high bulk cohesion, alongside poor hydrothermal resistance. Here, we address this challenge by introducing Zn coordination into a covalently cross-linked acetoacetylated poly(vinyl alcohol) (AAPVA) network. This synergistic multinetwork─comprising dynamic metal-ligand bonds, PVA crystallites, and covalent cross-links─dissipates energy to alleviate cohesive brittleness while providing new interaction sites at the adhesive-substrate interface. Consequently, the average peel strength is remarkably enhanced from 2.68 × 10 to 9.32 × 10 N mm, achieving optimal hydrothermal aging resistance at 0.22 wt % Zn. Furthermore, quantitative topological analysis via time-resolved low-field NMR, DSC, and FT-IR reveals that Zn accelerates the initial cross-linking kinetics. Notably, the network constraint sites peak at 0.10 wt % Zn, while crystallization is completely suppressed above 0.64 wt %. This work provides a robust physical paradigm for utilizing dynamic metal coordination to decouple the adhesion-cohesion conflict in soft materials for demanding environments.
Electrodeposition of UO at Mild Temperatures in Phosphonium Ionic Liquids: A Combined Theoretical and Experimental Study.
Jiang J, Wang Z, Peng X … +8 more , Meng L, Ma J, Wang X, Li Y, Li R, Hou L, Yang P, An M
Langmuir · 2026 Jun · PMID 42296111 · Publisher ↗
Dry reprocessing of spent nuclear fuel traditionally relies on high-temperature molten salts with high energy consumption and corrosion. Ionic liquids offer a promising low-temperature alternative due to their low meltin...
Dry reprocessing of spent nuclear fuel traditionally relies on high-temperature molten salts with high energy consumption and corrosion. Ionic liquids offer a promising low-temperature alternative due to their low melting points and wide electrochemical windows. Here, we use the room-temperature phosphonium ionic liquid tributylmethylphosphonium chloride ([P]Cl) to electrodeposit and recover uranium as UO. Quantum chemical calculations reveal that the [P] cation has a uniformly low surface electrostatic potential and weak P-Cl binding energy, explaining its liquid state at ambient temperature. Molecular dynamics simulations show that uranyl mainly forms UOCl complexes. Electrochemical measurements indicate that the U(VI) → U(IV) reduction is an irreversible, diffusion-controlled two-electron process. Potentiostatic deposition at -1.3 to -2.0 V yields a dense amorphous UO layer; after annealing, XRD confirms conversion to crystalline UO. These findings demonstrate the feasibility of [P]Cl for low-temperature, low-corrosion uranium recovery and provide insights into uranyl speciation and reduction in ionic liquid media.
Intelligent Multigas Monitoring: A Reconfigurable RFID Sensor with Machine Learning-Assisted Decoding for O and CO.
Miao F, Dai J, Tao B
Langmuir · 2026 Jun · PMID 42295995 · Publisher ↗
This paper proposes and designs a reconfigurable antenna-based multifrequency encodable RFID sensor integrated with a random forest machine learning algorithm, enabling full-spectrum, dual-parameter, high-precision synch...
This paper proposes and designs a reconfigurable antenna-based multifrequency encodable RFID sensor integrated with a random forest machine learning algorithm, enabling full-spectrum, dual-parameter, high-precision synchronous wireless monitoring of O and CO in fermentation tank environments. First, a reconfigurable RFID tag antenna based on two sets of complementary split-ring resonators (CSRR) and photodiodes is designed, with each set integrating one sensing ring and four encoding rings to form 28 coding combinations. This design significantly improves the system's coding capacity and multimeasurement signal resolution, and it is the first application of reconfigurable optically controlled antenna technology to wine fermentation gas monitoring. Second, SnS/ZnO/NiO and SnO/CuO/TiO nanocomposites are employed as gas-sensitive layers. The interfacial synergistic effect enhances gas adsorption and conductivity modulation, realizing direct wireless conversion from chemical gas signals to radio-frequency (RF) signals and addressing the limitations of narrow detection range and low sensitivity in traditional materials. Finally, a multidimensional RF feature-decoding framework based on random forest regression is constructed. By extracting multidimensional features such as resonant frequency shift and amplitude variation, a nonlinear mapping model from RF responses to gas concentrations is established, breaking the accuracy bottleneck of traditional linear fitting methods in multidimensional nonlinear signal inversion. Experimental results show that the sensor can detect O within the range of 1000-250,000 ppm, with a response/recovery time of 29.8/39.4 s, an amplitude change of 14.79 dB, and a linear fitting of 0.99523; for CO, the detection range is 500-50,000 ppm, with a response/recovery time of 27.3/35.8 s, an amplitude change of 17.13 dB, and a linear fitting of 0.99894, demonstrating excellent repeatability and long-term stability. The random forest model shows high accuracy and strong generalization ability in gas concentration inversion, and its prediction results are highly consistent with the actual values, significantly outperforming traditional fitting methods. This research facilitates the digital and refined transformation of the traditional brewing industry. It not only improves the stability of product quality and reduces energy consumption and labor costs but also provides core support for the upgradation of industrial technical standards and the collaborative innovation among industry, universities, and research institutions.
Task-Specific Ferrocene-Based Ionic Liquid as a High-Efficiency and Antimigration Burning Rate Catalyst for Composite Solid Propellants.
Fang H, Lv H, Li Y … +4 more , Fan M, Song S, Wang Y, Zhang Q
Langmuir · 2026 Jun · PMID 42295970 · Publisher ↗
Catocene offers excellent catalytic activity in propellants but tends to migrate, easily leading to unstable combustion and safety hazards. To address this limitation, abundant ferrocene derivatives are synthesized by mo...
Catocene offers excellent catalytic activity in propellants but tends to migrate, easily leading to unstable combustion and safety hazards. To address this limitation, abundant ferrocene derivatives are synthesized by modifying the molecular polarity or enhancing interaction forces. However, most of these derivatives exist as solids and exhibit poor dispersibility in the propellant matrix. Therefore, we design a series of ferrocene-based room-temperature ionic liquids () as alternatives. Especially, enhances weak interactions (such as hydrogen bonding and van der Waals forces) with ammonium perchlorate, thereby fundamentally suppressing migration. Moreover, owing to the retention of the active ferrocene unit, is expected to exhibit excellent combustion catalytic performance comparable to catocene. Experiments confirmed that could uniformly disperse within the compound solid propellant (CSP) and maintained no migration. Further, adding 2 wt % increased the heat of explosion to 5373 J·g (15.6% rise) and promoted the burning rate to 6.54 mm·s, approximately 4.0 times faster than the catalyst-free baseline (1.37 mm·s) and 1.9 times faster than a catocene-containing CSP (3.47 mm·s). The combustion temperature also rose from 1593.1 to 1972.3 °C. These results demonstrate the superior performance of , marking its potential as a promising burning rate catalyst substitute for catocene.
Toward Dynamic Light Scattering During Ultrasonic Dispersion of Nanoparticles.
Rahtz R, Winterer M, Schroer MA
Langmuir · 2026 Jun · PMID 42295869 · Publisher ↗
An experimental approach is presented, which enables simultaneous ultrasonic dispersion (USD) and dynamic light scattering (DLS) measurements of colloidal nanoparticle dispersions. This USD-DLS scheme combines sonotrode-...
An experimental approach is presented, which enables simultaneous ultrasonic dispersion (USD) and dynamic light scattering (DLS) measurements of colloidal nanoparticle dispersions. This USD-DLS scheme combines sonotrode-based ultrasonication of nanoparticles with time-resolved DLS data collection to study deagglomeration of nanoparticles. The capabilities of this approach are demonstrated using two types of nanoparticle systems: monodisperse polystyrene nanospheres and agglomerated titania nanocrystals. The influence of ultrasonication on the DLS signal is investigated using polystyrene particles as probes. During ultrasonication, the recorded autocorrelation functions (ACFs) mainly probe the formation and dynamics of cavitation bubbles in the liquid medium. Upon stopping of ultrasonication, acoustic streaming dominates the particle dynamics for a few seconds (<15 s), as revealed by the transition of the ACFs to equilibrium diffusive dynamics. Then, the particle size as a function of applied ultrasound energy can be determined. The potential of the USD-DLS approach to probe nanoparticle deagglomeration is demonstrated for titania nanoparticles of different levels of agglomeration from two synthesis methods. The application of a sequence of ultrasound pulses results in the continuous reduction of particle size as directly probed by DLS. Detailed deagglomeration curves are determined within a single data collection sequence. These data then form the basis for studying agglomerate stability as shown using two analysis models. In addition, it is demonstrated how the USD-DLS approach can be employed to study reagglomeration of nanoparticles under destabilizing conditions
Molecular Dynamics Simulation of Adsorption and Friction of Constrained Lubricating Films on Rough Gold Substrates.
Jia R, Zhang R, Wang J … +3 more , Zhao X, Xing T, Sun T
Langmuir · 2026 Jun · PMID 42295863 · Publisher ↗
Molecular dynamics simulations were conducted to investigate the effects of constraint conditions and lubricant types on the adsorption and frictional performance of a rough gold substrate. The study compared the relativ...
Molecular dynamics simulations were conducted to investigate the effects of constraint conditions and lubricant types on the adsorption and frictional performance of a rough gold substrate. The study compared the relative strengths of cohesion within mixed clusters and adhesion between the clusters and the substrate. The constraint condition was implemented by imposing a moving wall along the negative -axis during the initial adsorption stage, thereby restricting the molecular motion until a designated position was reached, after which the constraint was removed. Simulation results indicate that, under constrained conditions, the adsorption film is uniformly distributed over the substrate, whereas under unconstrained conditions, the film is distributed irregularly. Compared to the unconstrained case, the constrained adsorption film exhibits improved friction and wear performance. Furthermore, using graphene nanosheets (GNSs) alone as a lubricant favors reduced substrate friction but is detrimental to wear, while perfluoropolyether (PFPE) alone results in higher friction levels but lower substrate wear. The combination of GNSs with PFPE appears to balance these effects, contributing to both lower friction and reduced wear. The same conclusion can be drawn by substituting silver and copper for gold. These findings provide theoretical guidance for the development of advanced space-lubrication technologies.
Microwave Heating for Efficient Preparation of α-Hemihydrate from Phosphogypsum: Alleviating the Inhibitory Effect of a Crystal Modifier.
Du Y, Li X, Shen Z … +2 more , Shi T, Su Y
Langmuir · 2026 Jun · PMID 42294744 · Publisher ↗
The preparation of α-hemihydrate (α-HH) from phosphogypsum (PG) is inevitably hindered by the addition of crystal modifiers, which usually inhibit the conversion of PG and drastically prolong the reaction duration. To ov...
The preparation of α-hemihydrate (α-HH) from phosphogypsum (PG) is inevitably hindered by the addition of crystal modifiers, which usually inhibit the conversion of PG and drastically prolong the reaction duration. To overcome this drawback, microwave heating, a volumetric heating technique, was employed to enhance the hydrothermal conversion of PG into α-HH in the presence of Al(SO), citraconic acid (CTA), and their composite modifier. Meanwhile, the conventional contact heating was also conducted for comparison of the conversion rate. The results indicate that increasing the concentrations of Al(SO) and CTA enables effective regulation of the crystal morphology and reduces the aspect ratio of α-HH, but this is accompanied by an evident prolongation of reaction time. In the modifier-free system, microwave heating achieved a 50% reduction in reaction period compared with contact heating. For systems containing Al(SO), CTA, or their composite modifier, the reaction time was reduced by 43-78% relative to contact heating, and PG could be completely transformed into α-HH even at high modifier concentrations. These results verify that microwave heating exhibits outstanding superiority in mitigating the inhibition of crystal modifiers on PG conversion and drastically shortening the reaction time. This work provides a feasible and efficient strategy to address the inhibition issue induced by crystal modifiers during the preparation of short-column α-HH.
Structural Engineering of Hierarchical Apatite/Hyaluronic Acid Nanohybrid Porous Membranes with Enhanced Physiological Stability.
Endo A, Liu Z, Takayama K … +2 more , Miyata M, Tagaya M
Langmuir · 2026 Jun · PMID 42290257 · Publisher ↗
The integration of nanoscale hybridization between inorganic components and biopolymers, and the formation of hierarchical porous structures capable of efficiently including and activating cells and proteins, has not yet...
The integration of nanoscale hybridization between inorganic components and biopolymers, and the formation of hierarchical porous structures capable of efficiently including and activating cells and proteins, has not yet been achieved in the design of bone substitutes for tissue regeneration. We fabricated a porous nanohybrid membrane based on hyaluronic acid (HyAc) and citric acid-coordinated apatite nanoparticles (Cit/ApNPs) and proposed a scaffold material design that integrates a dense nanohybrid structure with a hierarchical porous structure. Specifically, the network structure of HyAc molecules was utilized as a reactive field (i.e., free space) for the hybridization of Cit/ApNPs, and the high dispersibility of Cit/ApNPs effectively induced the interfacial interactions between HyAc molecules and the NPs at the nanoscale, thereby achieving nanohybridization. This nanohybridization induced the spontaneous formation of mesopores and smaller macropores (i.e., 0.05-10 μm), and additionally, larger macropores (i.e., 10-800 μm) were constructed through the freeze-drying process while maintaining the nanohybridization state. As a result, a hierarchical porous structure with three types of pores that will contribute to protein adsorption, pseudopodia interaction/extension, and cell inclusion was successfully obtained, and the membrane was confirmed to maintain its structure and shape even after immersion in simulated body fluid (SBF). Therefore, we suggest a biomaterial design concept that integrates interfacial interaction and hierarchical pore structuring, which is expected to be an effective approach for the tissue regeneration.
Sub-50 nm Porphyrin Nanoparticles by Nanoprecipitation for Enhanced Generation of Singlet Oxygen.
Zhu H, Liu B
Langmuir · 2026 Jun · PMID 42290205 · Publisher ↗
Porphyrin is an excellent photosensitizer for generating singlet oxygen (SO) in photodynamic therapy, but the aggregation issue has long been reported to weaken its therapeutic efficacy in practical applications. To addr...
Porphyrin is an excellent photosensitizer for generating singlet oxygen (SO) in photodynamic therapy, but the aggregation issue has long been reported to weaken its therapeutic efficacy in practical applications. To address this challenge, we here report the design and synthesis of a series of amphiphilic porphyrin-terminated poly(-isopropylacrylamide), which can self-assemble into sub-50 nm porphyrin nanoparticles via the nanoprecipitation route. We demonstrated that the NP size could be easily tuned by adjusting the self-assembly conditions. Furthermore, compared with pure hydrophobic porphyrin NPs prepared using a similar method, the resulting NPs exhibited an enhanced SO generation rate. Notably, the SO generation rate showed an intriguing temperature dependence, highlighting the potential of these NPs to serve as photosensitizers in photodynamic therapy applications.
Effect of Particle Size on Pickering Emulsion Stability Under Different Homogenization Methods.
Chen L, Figueiredo P, Mahran A … +4 more , Lovikka VA, Rosenholm JM, Lahtinen MH, Mikkonen KS
Langmuir · 2026 Jun · PMID 42290193 · Full text
Pickering emulsions have attracted significant interest due to their superior stability compared to surfactant-stabilized emulsions. Particle size is a key parameter in the stabilization of Pickering emulsions. However,...
Pickering emulsions have attracted significant interest due to their superior stability compared to surfactant-stabilized emulsions. Particle size is a key parameter in the stabilization of Pickering emulsions. However, a fundamental understanding of how particle size influences emulsion stabilization across different homogenization methods remains unclear. In this study, the effects of silica nanoparticle size on Pickering emulsion formation and stability were investigated under different processing methods, including rotor-stator homogenization, ultrasonication, and high-pressure homogenization. Emulsion structure and stability were evaluated using droplet size analysis, interfacial adsorption measurements, ζ-potential characterization, and Turbiscan stability analysis. Multivariate Partial Least Squares (PLS) regression was further applied to assess the relative importance of particle size. The results show that the effect of particle size on emulsion stability strongly depends on the processing method. Under rotor-stator homogenization, stability was governed by a balance between droplet size reduction and particle sedimentation, resulting in optimal stability for intermediate-sized nanoparticles. Under ultrasonication, smaller nanoparticles enhanced stability primarily through increased interfacial adsorption. In contrast, for high-pressure homogenization, particle size effects on droplet structure were largely masked, and stability was mainly constrained by limited coalescence during storage and sedimentation of larger particles. These findings show that particle size influences Pickering emulsion stability through distinct mechanisms under different homogenization methods, providing guidance for the rational design of particle-stabilized emulsions.
Interfacial Synergistic Stabilization of CO Foams by Surface-Modified SiO Nanoparticles and Surfactants.
Zhang Z, Ge J, Yang H … +4 more , Zhang T, Ye X, Xu S, Wang J
Langmuir · 2026 Jun · PMID 42289998 · Publisher ↗
The CO channeling issue has long plagued many oilfields implementing CO flooding. Foam flooding serves as an important method for controlling gas channeling, and developing an efficient foam-stabilizing system for CO is...
The CO channeling issue has long plagued many oilfields implementing CO flooding. Foam flooding serves as an important method for controlling gas channeling, and developing an efficient foam-stabilizing system for CO is thus of great significance. In this study, silica nanoparticles (NPs) with a diameter of 20 nm were surface-modified to produce NP3-P4 by grafting a hydrophilic group, (γ-glycidoxypropyl)trimethoxysilane, at a density of 3.0 μmol/m and a hydrophobic long-chain alkyl group, propyltrimethoxysilane, at a density of 0.4 μmol/m. The resulting NP3-P4 exhibited a contact angle of 60.2° and retained excellent stability for more than 30 days in 0.25 API brine at 80 °C. When combined with AOS31, the hybrid system produced CO foam with a half-life extended to 24 h under harsh conditions (0.25 API brine, 80 °C, and 8 MPa), demonstrating outstanding foam stabilization. In sand-packed tube flow experiments, the composite of AOS31 and NP3-P4 achieved a resistance factor exceeding 70, indicating strong plugging performance. Furthermore, measurements of surface tension and surface dilational modulus revealed that NP3-P4 imparted high expansion elasticity to the interfacial film. Observations via confocal laser scanning microscopy (CLSM) and cryogenic scanning electron microscopy (Cryo-SEM) confirmed a pronounced synergy between NP3-P4 and AOS31. Specifically, in a CO-saturated environment, the adsorption of betaine surfactants from AOS31 promoted the migration of NP3-P4 to the gas-liquid interface, inducing synergistic interactions and forming a thicker mixed interfacial film in the composite system. This study not only provides deep insights into the underlying stabilization mechanism but also holds considerable potential for broad foam-based applications, particularly demonstrating significant value in carbon dioxide sequestration and enhanced oil recovery (EOR).
Systematic Design of PLGA Nanoparticles for Long-Acting Delivery of a Dual GLP-1/Glucagon Receptor Coagonist Peptide (SAR425899) via Phase Inversion Nanoencapsulation.
Baptista C, Milovanovic K, Tatad J … +1 more , Mathiowitz E
Langmuir · 2026 Jun · PMID 42289975 · Publisher ↗
Poly(lactic--glycolic) acid (PLGA) nanoparticles loaded with SAR425899, a dual glucagon-like peptide-1 (GLP-1)/glucagon receptor coagonist, were prepared and characterized using "phase inversion nanoencapsulation". This...
Poly(lactic--glycolic) acid (PLGA) nanoparticles loaded with SAR425899, a dual glucagon-like peptide-1 (GLP-1)/glucagon receptor coagonist, were prepared and characterized using "phase inversion nanoencapsulation". This study provides the mechanism of particle formation by supersaturation, nucleation, and growth by adding a soluble polymer or drug solution to a miscible nonsolvent. The Gibbs energy of mixing (Δ) was calculated using the UNIFAC method to determine the appropriate solvent and nonsolvent pairs. It was found that the size of PLGA particles tended to decrease with increasingly negative Δ of the solvent and nonsolvent pairs used. The Δ of solvent and nonsolvent pairs used in the phase inversion process correlated to the SAR425899 encapsulation and release behavior, with more negative Δ increasing the degree of polymer supersaturation, which provided a decrease in particle size and an increased affinity of the polymer to encapsulate the SAR425899. Overall, these findings demonstrate the correlation between Δ particle size, encapsulation, and release profile through the mechanism of supersaturation, nucleation, and growth.
Combining Aqueous and Solid-Phase Analysis to Improve Understanding of Sulfuric Acid-Based Leaching of LCO.
Pradja MM, Ulherr MA, Benz SL … +4 more , Sann J, Janek J, Tübke J, Modrzynski C
Langmuir · 2026 Jun · PMID 42289962 · Publisher ↗
The leaching of LiCoO particles was investigated by combining aqueous analysis (inductively coupled plasma-optical emission spectroscopy) with solid-phase analysis methods (X-ray diffraction, X-ray photoelectron spectros...
The leaching of LiCoO particles was investigated by combining aqueous analysis (inductively coupled plasma-optical emission spectroscopy) with solid-phase analysis methods (X-ray diffraction, X-ray photoelectron spectroscopy). The most common industrial leaching mixture, HSO and HO, was used to understand the ongoing processes on the material level rather than performing an empirical improvement of a hydrometallurgical process. Instead, the reactions inside the bulk and on the surface of the LiCoO particles during leaching are investigated. LiCoO undergoes different structural phase transitions at the surface as well as in the bulk when leached with sulfuric acid due to strong lithium loss and the oxidation of cobalt. A stable outer shell with a delithiated core forms during leaching, which causes leaching limitations. Adding enhancing agents, e.g., HO or SO, results in higher conversion rates, which is explained by the reduction of the cobalt at the surface, forming soluble species. Thus, the phase transitions to the stable lithium-depleted phase are avoided, and complete leaching is possible.
Electrochemical Surface Reconstruction of CrMnFeNi Medium-Entropy Alloys for Enhanced Oxygen Evolution Reaction.
Fan Z, Mucalo MR, Bolzoni L … +1 more , Yang F
Langmuir · 2026 Jun · PMID 42287253 · Publisher ↗
The oxygen evolution reaction (OER) catalyzed by earth-abundant, noble metal-free elements is a promising and economically viable process for sustainable water splitting. However, achieving high activity and stability re...
The oxygen evolution reaction (OER) catalyzed by earth-abundant, noble metal-free elements is a promising and economically viable process for sustainable water splitting. However, achieving high activity and stability remains challenging, where surface engineering has emerged as one of the most efficient strategies to modulate surface composition, electronic structure, and catalytic kinetics. Herein, we report that electrochemical cyclic voltammetry activation (CV-activation) can serve as an efficient surface reconstruction technique to induce the creation of reactive surface chemical states in the CrMnFeNi medium-entropy alloys (MEAs). The surface of the CrMnFeNi MEAs is converted into a metal oxide MO (M = Cr, Mn, Fe, and Ni) layer after 500 cycles of CV-activation, which leads to enhanced electrocatalytic OER performance, including a lower observed overpotential of 248 ± 1 mV at a current density of 10 mA cm, a small Tafel slope of 60.6 ± 0.1 mV dec, and a stability of 20 h of sustained reaction when conducted in a 1.0 M KOH electrolyte. The surface evolution mechanism was further elucidated through X-ray photoelectron spectroscopy (XPS) characterization of the metal valence states before and after CV-activation, revealing that the formation of high-valence metal species is crucial for enhancing catalytic performance and stability in the OER. This study indicates the valuable potential of multicomponent alloys as electrocatalysts and offers some design strategies for the enhancement of OER performance.
Atomic Insights into Corrosion of Cobalt in Aqueous Environment: Development of ReaxFF with an Active Learning Framework.
Huang Y, Fu Z, Zhang L … +2 more , Hou J, Lu X
Langmuir · 2026 Jun · PMID 42287251 · Publisher ↗
Cobalt (Co) has emerged as a promising interconnect material to replace copper. Due to its susceptibility to corrosion, controlling the balance between complexing agents and inhibitors during chemical mechanical polishin...
Cobalt (Co) has emerged as a promising interconnect material to replace copper. Due to its susceptibility to corrosion, controlling the balance between complexing agents and inhibitors during chemical mechanical polishing (CMP) is crucial. Molecular dynamics (MD) simulation can reveal the atom removal mechanisms in CMP. However, existing force field parameters fail to accurately describe the complex interactions between Co and C/N groups in liquids. This study aims to design a closed-loop paradigm based on an active learning framework to generate the data set and optimize the ReaxFF parameters for Co CMP, and to reveal the atom removal mechanism by using the MD method. First, high-precision density functional theory (DFT) calculations for some basic configurations were performed to generate energy and force data as the training set. Systems involving key chemical groups during the Co-CMP process, and the adhesion of corrosion inhibitors triazole (TAZ) and benzotriazole (BTA), and complexing agents such as citric acid (CA) and glycine (GLY), were examined. Then, the ReaxFF parameters were optimized through machine learning within the Jax-ReaxFF framework. Inspection of the MD results was used to check the final structure, and unacceptable structures were sent back to DFT calculations for new training set generation. MD simulation results were compared with DFT analysis and experimental verification to demonstrate the reliability of the ReaxFF-MD. The adsorption geometries, charge distribution, and RDF results reveal that GLY has a stronger complexing ability, and BTA is a better corrosion inhibitor than TAZ. Both physisorption and chemisorption affect the adsorption. The "steric blocking plus stable bonding" is the key mechanism to control corrosion. This research not only provides a more accurate force field description for Co CMP but also offers a new simplified sampling scheme for the development of force field parameters.
Imbibition Characteristics and Mechanism of Surfactant Water in Gas-Bearing Coal.
Yue J, Chen S, Shi B … +3 more , Xu J, Zhang M, Liang Y
Langmuir · 2026 Jun · PMID 42287250 · Publisher ↗
In coal seams with high gas content, gas impeded pore wetting, resulting in a poor wetting effect and weak gas-liquid competitive adsorption during water imbibition. Although surfactant water was widely used to enhance c...
In coal seams with high gas content, gas impeded pore wetting, resulting in a poor wetting effect and weak gas-liquid competitive adsorption during water imbibition. Although surfactant water was widely used to enhance coal wettability, existing studies mainly focused on surface wettability, while the internal imbibition-driven wetting and associated gas displacement in gas-bearing coal remain poorly understood, limiting its application in coal seam gas control. A gas-bearing coal imbibition testing system was developed to quantitatively characterize the imbibition characteristics of the surfactant water. For both water and surfactant water imbibition, the gas displacement amount increased with gas pressure, but the gas displacement ratio decreased. Under constant surfactant water concentration, higher gas pressure inhibited gas desorption in the pore with one end open and the other end closed (), but promoted it in a pore with both ends open () due to restricted diffusion in the and enhanced gas migration in the . For the same gas pressure, higher surfactant concentrations increased both the gas displacement amount and the ratio. Phase-field simulations confirmed that surfactant water imbibed farther and exhibited stronger wetting effects compared with water. When coal seams primarily consisted of open-ended pores with limited connectivity, gas control could be achieved by synergistically combining permeability enhancement measures with surfactant-water injection technology. The results provided theoretical support for the application of high-gas coal seam surfactant water injection in gas control.
Prebiotically Plausible Vesicle Populations Can Respond to Selection for Greater Turbidity via Emergent Cooperative Dynamics.
Sokolskyi T, Baum D
Langmuir · 2026 Jun · PMID 42287249 · Full text
Adaptive evolution has long been hypothesized to be possible in the absence of genetic molecules, but experimental evidence remains lacking. Fatty acid vesicles can spontaneously grow and divide and might therefore be ca...
Adaptive evolution has long been hypothesized to be possible in the absence of genetic molecules, but experimental evidence remains lacking. Fatty acid vesicles can spontaneously grow and divide and might therefore be capable of nongenetic inheritance, making them ideal for exploring the emergence of prebiotic evolution. In this study, we tested whether vesicle populations can respond to artificial selection for greater turbidity and, if so, whether that response can be tied to an inheritance-like mechanism. We prepared 192 independent vesicle populations, incubated them for 24 h, and then selected half of the populations to propagate into the next generation. The populations to propagate were picked either randomly, representing drift controls, or were those with the greatest turbidity, representing selection. Population propagation involved resuspension, transfer into fresh buffer, feeding with an amphiphile stock, and then incubating for the next 24 h. In three replicate experiments run for at least 10 generations, we observed consistently greater turbidity in selection compared with drift lineages. This was accompanied by a reduction in the heritability (the regression slope between parent and offspring turbidities) of the selected lineages. We conducted additional experiments to evaluate whether this response to selection is caused by a simple carryover effect or reflects cooperative dynamics where vesicles from a parental population affect newly formed vesicles in the next generation. The response to selection is much lower when the resuspension step was omitted and/or if new amphiphiles were provided as preformed vesicles. Combined with fluorescence analyses of the resuspension and feeding processes, these results suggest that cooperative vesicle dynamics occur in cases where a small number of intact vesicles from a parental generation interact with an excess of incorporated amphiphiles. Overall, this study represents the first experimental finding of a response to artificial selection in prebiotic chemistry.
Open-Loop, Barrier-Free, Continuous Langmuir-Blodgett-Based Multipass Multilayer Deposition.
Yu Y, Zou J, Kim F
Langmuir · 2026 Jun · PMID 42287246 · Publisher ↗
Langmuir-Blodgett (LB) assembly enables controlled film transfer, yet thick multilayers remain slow and difficult to scale because conventional fabrication requires many discrete deposition cycles. Here, we report an ope...
Langmuir-Blodgett (LB) assembly enables controlled film transfer, yet thick multilayers remain slow and difficult to scale because conventional fabrication requires many discrete deposition cycles. Here, we report an open-loop, barrier-free, continuous-feed LB-based platform that recirculates a flexible polyethylene terephthalate (PET) substrate through the air-water interface to build particulate multilayers within a single uninterrupted run. Surface pressure is monitored in situ with a Wilhelmy plate without barrier compression or feedback control and serves as an operational descriptor of an evolving interfacial state. Using a methanol-based SiO dispersion, we map how substrate speed and injection rate govern surface-pressure dynamics, initiation-stage deposition behavior, and final multilayer outcomes. Early cycle interruption experiments show that deposition begins as spatially localized streaks and patches associated with repeated entry and exit meniscus interactions, consistent with meniscus-mediated pinning and intermittent entrainment rather than uniform layer transfer on each pass. The resulting films form robust micrometer-scale porous multilayers whose loading depends on operating conditions. These results establish a parameter-based framework linking substrate speed and injection rate to interfacial evolution and multipass buildup in a recirculating geometry, providing a basis for scalable interfacial deposition strategies that retain LB-like process visibility.
Innovative Nonwoven Fireproof Composite Felt from Recycled Waste Polyester Fibers.
Hui D, Li Y, Zhang X … +5 more , Xu Y, Li D, Liu Z, Zhao D, Weng L
Langmuir · 2026 Jun · PMID 42287240 · Publisher ↗
The booming global textile industry generates vast amounts of waste textiles, while traditional landfill and incineration strategies trigger serious environmental pollution and massive resource loss. To address this hurd...
The booming global textile industry generates vast amounts of waste textiles, while traditional landfill and incineration strategies trigger serious environmental pollution and massive resource loss. To address this hurdle, we employed a cost-effective integrated technique of continuous opening-carding-needle punching coupled with hot pressing, which enabled the recycling of waste poly(ethylene terephthalate) fibers into 3D nonwoven composite felts by blending with alginate and low-melting-point fibers. The effects of the fiber mass ratio, needle punching frequency, and density on the mechanical performance of the composite were systematically investigated. The resultant composite achieved a UL-94 V-0 rating in the vertical burning test, accompanied by decreased total heat release, suppressed smoke production, and limited toxic gas release upon combustion. In-depth analysis of pyrolysis volatile components, combustion residues, and their phase compositions further clarified the flame-retardant mechanism of gas dilution coupled with dense char layer encapsulation. This work offers a simple and sustainable route to recycle waste textiles, and the obtained composite possessed high-value performance, showing promising prospects as an advanced flame-retardant material for thermal protection scenarios like automotive interiors and household decorations.
Interfacial Adsorption Enhancement between C-S-H and Microcapsule Walls (Ethyl Cellulose/SiO): Mechanisms from Molecular Dynamics and Experiments.
Wang X, Luo J, Xie W … +5 more , Zhang X, Dong B, Luo Q, Long W, Xing F
Langmuir · 2026 Jun · PMID 42287239 · Publisher ↗
To meet the growing demand for high-performance self-healing microcapsules in cementitious systems, it is essential to refine microcapsule wall architectures. This study elucidates the microscopic adsorption enhancement...
To meet the growing demand for high-performance self-healing microcapsules in cementitious systems, it is essential to refine microcapsule wall architectures. This study elucidates the microscopic adsorption enhancement mechanism of modified double-layer microcapsule wall materials using molecular dynamics (MD) simulations, combined with adsorption experiments detected by ultraviolet-visible (UV-vis) spectroscopy. Ethyl cellulose (EC) serves as the primary wall component, and tobermorite (11 Å) is employed as a crystalline analog of calcium silicate hydrate (C-S-H). Comprehensive analyses of adsorption energy, structural deformation, atomic diffusion, and tensile response were performed. The computational framework was validated by comparing simulated adsorption energies and glass transition temperature (Tg) with experimental benchmarks. Critically, interfacial hydrogen-bond dynamics were identified as the predominant factor governing variations in adsorption energy, with molecular structural reorganization directly modulating adhesion efficacy. Spatially resolved diffusion trajectories further revealed that the spatial distribution of molecular components within the wall architecture significantly influences both the diffusion range and kinetics of tobermorite species. Nanoindentation tests and tensile simulations demonstrated consistent mechanical integrity across different wall configurations. These findings establish a mechanistic understanding of adsorption enhancement in double-layer microcapsules, providing design principles for engineering microcapsules with optimized durability and self-healing functionality for sustainable concrete infrastructure.
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